CID 44546135

8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2h-furo[2,3-h]-1-benzopyran-2-one

Structural Information

Molecular Formula
C21H26O6
SMILES
CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=C12)O)C(=O)CCC)C(C)(C)O
InChI
InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-19-12-10-14(21(3,4)25)26-20(12)17(13(22)8-6-2)18(24)16(11)19/h9,14,24-25H,5-8,10H2,1-4H3
InChIKey
AHRWRZGWPYCGMI-UHFFFAOYSA-N
Compound name
6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-propyl-8,9-dihydrofuro[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.17294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 189.3
[M+Na]+ 397.16216 197.6
[M-H]- 373.16566 193.9
[M+NH4]+ 392.20676 202.1
[M+K]+ 413.13610 196.0
[M+H-H2O]+ 357.17020 184.4
[M+HCOO]- 419.17114 202.5
[M+CH3COO]- 433.18679 218.5
[M+Na-2H]- 395.14761 191.0
[M]+ 374.17239 196.5
[M]- 374.17349 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.